Hello and thank you in advance for your help,
I have a NaN error that does not seem to respond to the posted fixes/suggestions. I will provide as much information as would be helpful. My guess of what is helpful follows.
I am operating Amber12 on a 2 GPU system that follows the Ross Walker recommendation for all hardware. The command nvidia-smi returns a temperature of 80 C for GPU0 and 85 C for GPU1.
My bugfixes are current through bugfix.24.
I am modeling a system after the TrpCage tutorial and have used the TrpCage tutorial as a starting point for input files.
The error shown is about 30% of the way through heat3.out:
NSTEP = 2450 TIME(PS) = 11.225 TEMP(K) = 152.87 PRESS = 0.0 Etot = -4490.8226 EKtot = 2014.7379 EPtot = -6505.5606 BOND = 599.4379 ANGLE = 1830.9888 DIHED = 2996.7946 1-4 NB = 1019.0625 1-4 EEL = 21561.0655 VDWAALS = -2513.1648 EELEC = -23076.1258 EGB = -8923.6194 RESTRAINT = 0.0000 ------------------------------------------------------------------------------